CID 87440043

C7H6N2NaO3S2 — CID 87440043

IUPAC—
SMILESO=S(=O)(O)c1ccc2[nH]c(=S)[nH]c2c1.[Na]
InChIInChI=1S/C7H6N2O3S2.Na/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;/h1-3H,(H2,8,9,13)(H,10,11,12);
InChIKeyDUYMOPPDMCTXNS-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.09
Rot. Bonds1

About CID 87440043

CID 87440043 (PubChem CID 87440043) has the molecular formula C7H6N2NaO3S2 and a molecular weight of 253.26 g/mol.

Molecular Properties

Compound NameCID 87440043
PubChem CID87440043
Molecular FormulaC7H6N2NaO3S2
Molecular Weight253.26 g/mol
Exact Mass252.97
IUPAC Name—
SMILESO=S(=O)(O)c1ccc2[nH]c(=S)[nH]c2c1.[Na]
InChIInChI=1S/C7H6N2O3S2.Na/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;/h1-3H,(H2,8,9,13)(H,10,11,12);
InChIKeyDUYMOPPDMCTXNS-UHFFFAOYSA-N
XLogP1.09
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1H-indole-6-sulfonic acid;hydrochloride
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silver 1,3-dihydrobenzimidazole-2-thione
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2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride
CID 43829262
1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid
CID 163933435
potassium;3H-benzimidazole-5-sulfonic acid;hydride
CID 173083213
2-methyl-3-propyl-1H-indole-5-sulfonic acid
CID 50887921
8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid
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CID 169352100

Frequently Asked Questions

What is the IUPAC name of CID 87440043?
The IUPAC name of CID 87440043 (CID 87440043) is not available.
What is the SMILES notation for CID 87440043?
The canonical SMILES for CID 87440043 is O=S(=O)(O)c1ccc2[nH]c(=S)[nH]c2c1.[Na].
What is the InChIKey of CID 87440043?
The InChIKey is DUYMOPPDMCTXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3S2.Na/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;/h1-3H,(H2,8,9,13)(H,10,11,12);.
What are the key properties of CID 87440043?
CID 87440043 has a molecular weight of 253.26 g/mol, XLogP of 1.09, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87440043 is sourced from PubChem (CID 87440043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).